Hi I'm trying to run a Au unit cell in siesta. However i'm getting a warning stating the atoms on opposite surfaces are too close (distance 0). Subsequently i get an error that says the leading minor is not positive definite and hence diagonalization cannot be performed. I'm very sure that i have used the correct Lattice distance. I'm not sure what causes the problem. I have attached the fdf file. I have commented the * kgrid_Monkhorst_Pack* and* BandLines*. But even with them uncommented, i get the same error
I need to make it work as soon as possible. Hence any help to sort this problem would be greatly appreciated Thank you Regards Ram
Au.fdf
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